(1S)-1-[3-fluoro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine

C17H20FNO — CID 78938010

IUPAC(1S)-1-[3-fluoro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine
SMILESCc1ccc(C)c(Oc2ccc([C@H](C)N)cc2F)c1C
InChIInChI=1S/C17H20FNO/c1-10-5-6-11(2)17(12(10)3)20-16-8-7-14(13(4)19)9-15(16)18/h5-9,13H,19H2,1-4H3/t13-/m0/s1
InChIKeyUKCMPIKAHRPJAD-ZDUSSCGKSA-N
MW273.35 g/mol
LogP4.56
Rot. Bonds3

About (1S)-1-[3-fluoro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine

(1S)-1-[3-fluoro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine (PubChem CID 78938010) has the molecular formula C17H20FNO and a molecular weight of 273.35 g/mol. Its IUPAC name is (1S)-1-[3-fluoro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-fluoro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine
PubChem CID78938010
Molecular FormulaC17H20FNO
Molecular Weight273.35 g/mol
Exact Mass273.15
IUPAC Name(1S)-1-[3-fluoro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine
SMILESCc1ccc(C)c(Oc2ccc([C@H](C)N)cc2F)c1C
InChIInChI=1S/C17H20FNO/c1-10-5-6-11(2)17(12(10)3)20-16-8-7-14(13(4)19)9-15(16)18/h5-9,13H,19H2,1-4H3/t13-/m0/s1
InChIKeyUKCMPIKAHRPJAD-ZDUSSCGKSA-N
XLogP4.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[3-chloro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine
CID 78944343
(1S)-1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanamine
CID 107724826
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663
1-[3-fluoro-4-(3-methylphenoxy)phenyl]ethanamine
CID 43189188
1-[4-(2,3-dichlorophenoxy)-3-fluorophenyl]ethanamine
CID 43106357
1-[4-(2,4-dibromophenoxy)-3-fluorophenyl]ethanamine
CID 64719989
1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine
CID 118989596
(1R)-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]ethanamine
CID 29003344
(1R)-1-[3-fluoro-4-(1-phenylethoxy)phenyl]ethanamine
CID 63370497
(1S)-1-[4-(4-chloro-2,6-dimethylphenoxy)-3-fluorophenyl]ethanol
CID 78944746
(1R)-1-[4-(3,4-dichlorophenoxy)-3-fluorophenyl]ethanamine
CID 55183896

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-fluoro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-fluoro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine (CID 78938010) is (1S)-1-[3-fluoro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-fluoro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-fluoro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine is Cc1ccc(C)c(Oc2ccc([C@H](C)N)cc2F)c1C.
What is the InChIKey of (1S)-1-[3-fluoro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine?
The InChIKey is UKCMPIKAHRPJAD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20FNO/c1-10-5-6-11(2)17(12(10)3)20-16-8-7-14(13(4)19)9-15(16)18/h5-9,13H,19H2,1-4H3/t13-/m0/s1.
What are the key properties of (1S)-1-[3-fluoro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine?
(1S)-1-[3-fluoro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine has a molecular weight of 273.35 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-fluoro-4-(2,3,6-trimethylphenoxy)phenyl]ethanamine is sourced from PubChem (CID 78938010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).